Compound Detail
CHEMBL3099441
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COc1c2c(cc(/C=C(\C)[N+](=O)[O-])c1-c1ccccc1/C=C(\C)[N+](=O)[O-])OCO2
Basic Information
| ChEMBL ID | CHEMBL3099441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIXPZQSSJJBAMI-QHKWOANTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
4.37
ALogP
7
HBA
0
HBD
114.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1610.0 | nM | 5.79 | Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells treated 3... | 24315191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24315191 | 10.1016/j.bmc.2013.11.018 | Unchecked | 1 |
| 24315191 | 10.1016/j.bmc.2013.11.018 | NON-PROTEIN TARGET | 1 |
| 24315191 | 10.1016/j.bmc.2013.11.018 | KB | 1 |
| 24315191 | 10.1016/j.bmc.2013.11.018 | DU-145 | 1 |
| 24315191 | 10.1016/j.bmc.2013.11.018 | A549 | 1 |
Data from ChEMBL 36 via Core Engine